8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

C33H28FNO2S — CID 10118879

IUPAC8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(/C=C(/c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C33H28FNO2S/c1-22(2)28-20-27-8-5-17-35-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(34)14-10-24)25-11-15-30(16-12-25)38(3,36)37/h4-22H,1-3H3/b31-19-
InChIKeyABKZFSZUUDTTAY-DXJNIWACSA-N
MW521.66 g/mol
LogP8.16
Rot. Bonds6

About 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (PubChem CID 10118879) has the molecular formula C33H28FNO2S and a molecular weight of 521.66 g/mol. Its IUPAC name is 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
PubChem CID10118879
Molecular FormulaC33H28FNO2S
Molecular Weight521.66 g/mol
Exact Mass521.18
IUPAC Name8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(/C=C(/c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C33H28FNO2S/c1-22(2)28-20-27-8-5-17-35-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(34)14-10-24)25-11-15-30(16-12-25)38(3,36)37/h4-22H,1-3H3/b31-19-
InChIKeyABKZFSZUUDTTAY-DXJNIWACSA-N
XLogP8.16
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (CID 10118879) is 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is CC(C)c1cc(-c2cccc(/C=C(/c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The InChIKey is ABKZFSZUUDTTAY-DXJNIWACSA-N. The full InChI is InChI=1S/C33H28FNO2S/c1-22(2)28-20-27-8-5-17-35-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(34)14-10-24)25-11-15-30(16-12-25)38(3,36)37/h4-22H,1-3H3/b31-19-.
What are the key properties of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline has a molecular weight of 521.66 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 10118879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).